acetic acid;9-iminobenzo[a]phenoxazin-5-amine

C18H15N3O3 — CID 135445693

IUPACacetic acid;9-iminobenzo[a]phenoxazin-5-amine
SMILESCC(=O)O.[H]/N=c1\ccc2nc3c(cc(N)c4ccccc43)oc-2c1
InChIInChI=1S/C16H11N3O.C2H4O2/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13;1-2(3)4/h1-8,17H,18H2;1H3,(H,3,4)/b17-9+;
InChIKeyORIKHDNZZCTIAD-WWIHJBQESA-N
MW321.34 g/mol
LogP3.24
Rot. Bonds

About acetic acid;9-iminobenzo[a]phenoxazin-5-amine

acetic acid;9-iminobenzo[a]phenoxazin-5-amine (PubChem CID 135445693) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is acetic acid;9-iminobenzo[a]phenoxazin-5-amine.

Molecular Properties

Compound Nameacetic acid;9-iminobenzo[a]phenoxazin-5-amine
PubChem CID135445693
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Nameacetic acid;9-iminobenzo[a]phenoxazin-5-amine
SMILESCC(=O)O.[H]/N=c1\ccc2nc3c(cc(N)c4ccccc43)oc-2c1
InChIInChI=1S/C16H11N3O.C2H4O2/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13;1-2(3)4/h1-8,17H,18H2;1H3,(H,3,4)/b17-9+;
InChIKeyORIKHDNZZCTIAD-WWIHJBQESA-N
XLogP3.24
TPSA113.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze acetic acid;9-iminobenzo[a]phenoxazin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cresyl violet 670 perchlorate
CID 148425
Nile Blue hydrochloride
CID 16938
Cresyl violet acetate
CID 82686
Nile Blue 2B
CID 20520
Nile Blue A
CID 19256
Oxazine 170 perchlorate
CID 93338
5-Amino-N,N-diethyl-9H-benzo(a)phenoxazin-9-iminium
CID 16939
Cresyl violet
CID 29092
Nile Blue perchlorate
CID 40736
(5-Anilinobenzo[a]phenoxazin-9-ylidene)-dimethylazanium chloride
CID 5458886
(5-Aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate
CID 54609054
9-(Dimethylamino)-5H-benzo[a]phenoxazin-5-iminium chloride
CID 13111559

Frequently Asked Questions

What is the IUPAC name of acetic acid;9-iminobenzo[a]phenoxazin-5-amine?
The IUPAC name of acetic acid;9-iminobenzo[a]phenoxazin-5-amine (CID 135445693) is acetic acid;9-iminobenzo[a]phenoxazin-5-amine.
What is the SMILES notation for acetic acid;9-iminobenzo[a]phenoxazin-5-amine?
The canonical SMILES for acetic acid;9-iminobenzo[a]phenoxazin-5-amine is CC(=O)O.[H]/N=c1\ccc2nc3c(cc(N)c4ccccc43)oc-2c1.
What is the InChIKey of acetic acid;9-iminobenzo[a]phenoxazin-5-amine?
The InChIKey is ORIKHDNZZCTIAD-WWIHJBQESA-N. The full InChI is InChI=1S/C16H11N3O.C2H4O2/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13;1-2(3)4/h1-8,17H,18H2;1H3,(H,3,4)/b17-9+;.
What are the key properties of acetic acid;9-iminobenzo[a]phenoxazin-5-amine?
acetic acid;9-iminobenzo[a]phenoxazin-5-amine has a molecular weight of 321.34 g/mol, XLogP of 3.24, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;9-iminobenzo[a]phenoxazin-5-amine is sourced from PubChem (CID 135445693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).